Vanillin acetate - CAS 881-68-5
Catalog: |
BB038770 |
Product Name: |
Vanillin acetate |
CAS: |
881-68-5 |
Synonyms: |
(4-formyl-2-methoxyphenyl) acetate |
IUPAC Name: | (4-formyl-2-methoxyphenyl) acetate |
Description: | Vanillin acetate (CAS# 881-68-5) is a derivative of Vanillin (V097500), the primary component found in vanilla bean extract. |
Molecular Weight: | 194.18 |
Molecular Formula: | C10H10O4 |
Canonical SMILES: | CC(=O)OC1=C(C=C(C=C1)C=O)OC |
InChI: | InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3 |
InChI Key: | PZSJOBKRSVRODF-UHFFFAOYSA-N |
Boiling Point: | 288.5 °C at 760 mmHg |
Melting Point: | 77 - 79 °C |
Purity: | 98 % |
Density: | 1.193 g/cm3 |
Solubility: | slightly |
Appearance: | Beige crystalline powder |
MDL: | MFCD00003362 |
LogP: | 1.43300 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
21754157 | 20110401 | (E)-4-{[2-(2-Furylcarbon-yl)hydrazinyl-idene]meth-yl}-2-meth-oxy-phenyl acetate | Acta crystallographica. Section E, Structure reports online |
21587632 | 20100930 | Methyl 2-meth-oxy-4-{[2-(4-nitro-phen-yl)hydrazinyl-idene]meth-yl}benzoate | Acta crystallographica. Section E, Structure reports online |
19783934 | 20090903 | Fast and green microwave-assisted conversion of essential oil allylbenzenes into the corresponding aldehydes via alkene isomerization and subsequent potassium permanganate promoted oxidative alkene group cleavage | Molecules (Basel, Switzerland) |
21201238 | 20080930 | 6-Formyl-2-meth-oxy-3-nitro-phenyl 4-toluene-sulfonate | Acta crystallographica. Section E, Structure reports online |
18264580 | 20080221 | Studies of nitrile oxide cycloadditions, and the phenolic oxidative coupling of vanillin aldoxime by Geobacillus sp. DDS012 from Italian rye grass silage | Organic & biomolecular chemistry |
Complexity: | 214 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 194.05790880 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 194.05790880 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 52.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.8 |
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